Accurately establishing a desired final dental occlusion of the upper and lower teeth is a critical step in orthognathic surgical planning. Traditionally, the final occlusion is established by hand-articulating the stone dental models. However, this process is inappropriate to digitally plan the orthognathic surgery using computer-aided surgical simulation. To date, there is no effective method of digitally establishing final occlusion. We propose a 3-stage approach to digitally and automatically establish a desired final dental occlusion for 1-piece maxillary orthognathic surgery, including: 1) to automatically extract points of interest and four key teeth landmarks from the occlusal surfaces; 2) to align the upper and lower teeth to a clinically desired Midline-Canine-Molar relationship by minimization of sum of distances between them; and 3) to finely align the upper and lower teeth to a maximum contact with the constraints of collision and clinical criteria. The proposed method was evaluated qualitatively and quantitatively and proved to be effective and accurate.